1,1,1-trifluoro-4-phenylbutan-2-amine hydrochloride

• ChemBase ID: 248032
• Molecular Formular: C10H13ClF3N
• Molecular Mass: 239.6651296
• Monoisotopic Mass: 239.06886176
• SMILES: C(C(CCc1ccccc1)N)(F)(F)F.Cl
• Canonical SMILES: NC(C(F)(F)F)CCc1ccccc1.Cl
• InChI: InChI=1S/C10H12F3N.ClH/c11-10(12,13)9(14)7-6-8-4-2-1-3-5-8;/h1-5,9H,6-7,14H2;1H
• InChIKey: VESQZHHAKUAZBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-4-phenylbutan-2-amine hydrochloride
• IUPAC Traditional name: 1,1,1-trifluoro-4-phenylbutan-2-amine hydrochloride
• Synonyms: 1,1,1-trifluoro-4-phenylbutan-2-amine hydrochloride

Database IDs

• PubChem SID: 164303942
• PubChem CID: 71758371

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.604657
• LogD (pH = 7.4): 2.8430362
• Log P: 2.8471074
• Molar Refractivity: 49.0077 cm^3
• Polarizability: 18.355875 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 2.385

Product Information

• Purity: 95%